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CAS 1177342-31-2 2-amino-1-(4-fluoro-3-methylphenyl)ethanone HCl molecular structure lightbox
CAS RN: 1177342-31-2

2-amino-1-(4-fluoro-3-methylphenyl)ethanone HCl

  • Product code: SSC-017583
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1177342-31-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1177342-31-2 / 2-amino-1-(4-fluoro-3-methylphenyl)ethanone;hydrochloride

2-amino-1-(4-fluoro-3-methylphenyl)ethan-1-one hydrochloride | 2-Amino-1-(4-fluoro-3-methyl-phenyl)-ethanone monohydrochloride | MFCD11226358

Standard CAS: 1177342-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1177342-31-2
Multi CAS
No
Molecular Formula
C9H11ClFNO
Molecular Weight
203.640000
Exact Mass
203.051320
SMILES
CC1=C(C=CC(=C1)C(=O)CN)F.Cl
InChI
InChI=1S/C9H10FNO.ClH/c1-6-4-7(9(12)5-11)2-3-8(6)10;/h2-4H,5,11H2,1H3;1H
InChIKey
LSRXMCHRFSPLOO-UHFFFAOYSA-N
Synonyms
2-amino-1-(4-fluoro-3-methylphenyl)ethan-1-one hydrochloride 2-Amino-1-(4-fluoro-3-methyl-phenyl)-ethanone monohydrochloride MFCD11226358 2-amino-1-(4-fluoro-3-methylphenyl)ethanone;hydrochloride 2-Amino-1-(4-fluoro-3-methylphenyl)ethanone hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.77
TPSA
43.09

LogP / Solubility

WLOGP
1.7
MLOGP
1.49
XLogP3
1.7
Consensus LogP
1.63
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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